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Convergence difficulty met in LiCoO calculation with the normal nupdown setting #3684
Description
Describe the bug
Convergence difficulty met in LiCoO calculation with the nupdown setting.
The test is presented here:
https://app.bohrium.dp.tech/abacustest?request=GET%3A%2Fapplications%2Fabacustest%2Fjobs%2Fjob-abacustest-v0.3.95-eb7918
with 34/100 cases not converged.
Expected behavior
All pass.
To Reproduce
No response
Environment
No response
Additional Context
No response
Task list for Issue attackers (only for developers)
- Verify the issue is not a duplicate.
- Describe the bug.
- Steps to reproduce.
- Expected behavior.
- Error message.
- Environment details.
- Additional context.
- Assign a priority level (low, medium, high, urgent).
- Assign the issue to a team member.
- Label the issue with relevant tags.
- Identify possible related issues.
- Create a unit test or automated test to reproduce the bug (if applicable).
- Fix the bug.
- Test the fix.
- Update documentation (if necessary).
- Close the issue and inform the reporter (if applicable).
Activity
[-]Convergence difficulty met in LiCoO calculation with the nupdown setting[/-][+]Convergence difficulty met in LiCoO calculation with the normal nupdown setting[/+]WHUweiqingzhou commentedon Mar 5, 2024
I think this bad convergence comes from
mixing_restart=10, which is a very bad initial guess.I believe this issue can be solved after PR #3681 by setting
mixing_restart = 1e-3.WHUweiqingzhou commentedon Apr 3, 2024
I am still working on this issue.
rimujiangshu commentedon Mar 28, 2025
I can not open the link，so maybe you can resubmit the issue again.
mohanchen commentedon Mar 21, 2026
Since we cannot get the data (don't believe any link beyond github that can save the data in a considerable amount of time), I will transfer this issue to discussion